Electron density calculator for the 3D-cubic lattice Pm-3 (Q200) and Pm-3m (Q221)
Enter the number of peaks (from 1/0/0 up to the 10th reflection = 3/1/0, note reflections 2/2/1 and 3/0/0 are doublets!) and the value of the 3D-lattice spacing (d).
Enter the peak intensities I(q) or peak amplitudes F(q) and their signs of the scattering amplitudes (+ or -). Select the corrections already applied to the input data: 'none' means no corrections, LC means Lorentz correction (multiplied by q*q) and MC means multiplicity correction (divided by the multiplicities) have already been applied. F(q) have to be entered both LC and MC corrected. Optionally also I(0) or F(0) as a constant offset can be entered. Enter the value for rz (0 < rz < d/2, rz=0: means center of the unit cell) where the slice of the electron density (parallel to the rx-ry plane), multiplied by a constant
factor f should be calculated. If f=0 then the electron density is divided my the volume of the unit cell.
Note that for the cubic spacegroups 200 and 221 the rx-ry, rx-rz and ry-rz planes are symmetry equivalent. For the calculation/plotting of
5 equidistant slices between rz and rz+d/2 click here
For 2*Nr points rho(r) at rz from -rmax = -rx = -ry to rmax = rx = ry will be calculated. If the calculation takes too long
(on a slow computer) decrease Nr.
The values are listed/plotted in rho(r) vs rx, ry in arbitrary units and can be copied
and pasted from the window into any text-file for further processing
and graphical displaying.